28371
  -OEChem-04272400203D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.5757    0.0561   -1.6046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5875    1.3088    1.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8317    2.3314   -0.2174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068   -1.6124    0.3698 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5056    0.3079   -0.4861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2742    0.3260   -0.6935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5615   -1.4067    0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4380   -0.0729   -0.1897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9661   -0.6376    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -1.0717    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251    0.2254   -0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6419    1.3093    0.4316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9342   -0.6707   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.3929   -0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -1.6298   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0674   -0.7860    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -2.0411   -0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.2044    1.3629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0829    1.2243    0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850    0.3137   -1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.4261   -1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180    2.2070    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -1.3877    0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3607   -0.0984   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28371

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
37
129
141
68
25
126
123
40
50
120
118
105
128
73
8
138
88
107
53
23
32
64
44
132
33
100
110
10
61
109
69
52
99
113
14
95
41
89
137
111
139
4
136
71
82
19
83
5
104
115
51
101
86
15
92
124
43
114
39
135
133
55
67
90
93
106
62
98
78
84
96
9
11
94
7
103
130
116
97
1
102
46
131
57
65
70
24
63
18
79
119
108
81
58
127
34
85
74
60
75
59
45
13
122
77
76
31
36
112
91
47
117
87
26
6
49
27
80
35
3
28
20
54
29
66
48
17
125
21
140
72
38
42
134
30
16
121
22
56
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.06
11 0.06
12 0.66
13 0.66
14 0.66
2 -0.65
21 0.4
22 0.5
23 0.5
24 0.5
3 -0.57
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 2 3 12 anion
3 4 6 13 anion
3 5 7 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00006ED300000002

> <PUBCHEM_MMFF94_ENERGY>
17.4657

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.012

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17346604109799059751
11769659 78 18259980483176123458
12032990 46 18410858797507973163
12932764 1 16701728368492995670
13024252 1 13479141167967826877
13380536 53 17560816432394111069
14943859 89 9079116644067034534
14993402 34 17275095159146685999
16945 1 18271813410382000685
17844478 74 16773801368161655658
18186145 218 13767925736587378775
200 152 18186518817564345906
20281407 28 18201715163155188882
21061003 4 17060335227672794640
21296965 67 18410857698069925635
22959321 105 18114178631430793374
23380061 50 12685385101409762398
23402539 116 18343013398077189310
23559900 14 18409440363568695674
25610 137 18409168835361631070
3250762 1 16769043648151567903
3312278 4 18334294262363367339
366044 4 11674873416094342617

> <PUBCHEM_SHAPE_MULTIPOLES>
247.03
6.52
1.6
1.03
4.12
0.6
0.08
-2.61
-0.32
-0.74
0.32
-0.17
0.24
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.775

> <PUBCHEM_SHAPE_VOLUME>
145.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$